GENERAL INFO

Title: Fenthion_CONF51_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383460
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H15O3PS2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C9 1.773243
S1 C14 1.812742
S2 P3 1.901083
P3 O5 1.591846
P3 O4 1.631036
P3 O6 1.599053
O4 C8 1.374735
O5 C15 1.424986
O6 C16 1.421931
C7 C10 1.389395
C7 C9 1.401007
C7 C13 1.498445
C8 C10 1.384216
C8 C11 1.382921
C9 C12 1.389939
C10 H17 1.082279
C11 C12 1.384636
C11 H18 1.081915
C12 H19 1.081780
C13 H20 1.089130
C13 H21 1.089016
C13 H22 1.091831
C14 H23 1.087891
C14 H24 1.088118
C14 H25 1.088905
C15 H27 1.089602
C15 H26 1.091317
C15 H28 1.087197
C16 H29 1.091247
C16 H31 1.087176
C16 H30 1.090818

Total SCF energy

Value Units
Total Energy -1753.69070780 Eh
Nuclear Repulsion 1545.20724860 Eh
Electronic Energy -3298.89795640 Eh
One Electron Energy -5485.05134973 Eh
Two Electron Energy 2186.15339332 Eh
Potential Energy -3502.57257426 Eh
Kinetic Energy 1748.88186646 Eh
Virial Ratio 2.00274967
Dispersion correction -0.014184381 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.21917 6.78418 0.56501
y 2.43158 -2.15306 0.27852
z 0.28857 0.37120 0.65977
μ [Debye] 2.31862

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1753.6907078 Eh
Final Single Point Energy -1753.70489218
Nuclear Repulsion 1545.2072486 Eh
Dispersion correction -0.014184381 Eh

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